<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-size:small">Hi Jurg,</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Thank you for your answer. I'll give it a shot.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">I am reluctant to share the full input file as my collaborators have developed new materials they want to keep private for now.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">The CELL_OPT phase was completed without any incident. My collaborators need a stress-strain curve along some axes. During this phase the calculation crashes for a relatively moderate strain (1%) while running fine for larger strains, up to 25%.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">Unfortunately, It is a regular issue when performing this kind of analysis.</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">I copy below the part of the input file I can freely share with you:</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small"><div class="gmail_default"> &GLOBAL</div><div class="gmail_default"> PRINT_LEVEL MEDIUM</div><div class="gmail_default"> PROJECT_NAME bpp</div><div class="gmail_default"> RUN_TYPE GEO_OPT</div><div class="gmail_default"> &END GLOBAL</div><div class="gmail_default"> &MOTION</div><div class="gmail_default"> &GEO_OPT</div><div class="gmail_default"> OPTIMIZER LBFGS</div><div class="gmail_default"> MAX_ITER 1000</div><div class="gmail_default"> KEEP_SPACE_GROUP T</div><div class="gmail_default"> EPS_SYMMETRY 1.0000000000000000E-04</div><div class="gmail_default"> &END GEO_OPT</div><div class="gmail_default"> &END MOTION</div><div class="gmail_default"> &FORCE_EVAL</div><div class="gmail_default"> METHOD QS</div><div class="gmail_default"> STRESS_TENSOR ANALYTICAL</div><div class="gmail_default"> &DFT</div><div class="gmail_default"> BASIS_SET_FILE_NAME BASIS_MOLOPT</div><div class="gmail_default"> POTENTIAL_FILE_NAME GTH_POTENTIALS</div><div class="gmail_default"> MULTIPLICITY 1</div><div class="gmail_default"> CHARGE 0</div><div class="gmail_default"> &SCF</div><div class="gmail_default"> MAX_SCF 20</div><div class="gmail_default"> EPS_SCF 9.9999999999999995E-07</div><div class="gmail_default"> SCF_GUESS ATOMIC</div><div class="gmail_default"> &OT T</div><div class="gmail_default"> MINIMIZER CG</div><div class="gmail_default"> PRECONDITIONER FULL_ALL</div><div class="gmail_default"> &END OT</div><div class="gmail_default"> &OUTER_SCF T</div><div class="gmail_default"> EPS_SCF 9.9999999999999995E-07</div><div class="gmail_default"> MAX_SCF 100</div><div class="gmail_default"> &END OUTER_SCF</div><div class="gmail_default"> &END SCF</div><div class="gmail_default"> &QS</div><div class="gmail_default"> METHOD GPW</div><div class="gmail_default"> &END QS</div><div class="gmail_default"> &MGRID</div><div class="gmail_default"> NGRIDS 5</div><div class="gmail_default"> CUTOFF 9.0000000000000000E+02</div><div class="gmail_default"> REL_CUTOFF 6.0000000000000000E+01</div><div class="gmail_default"> &END MGRID</div><div class="gmail_default"> &XC</div><div class="gmail_default"> &XC_FUNCTIONAL NO_SHORTCUT</div><div class="gmail_default"> &PBE T</div><div class="gmail_default"> &END PBE</div><div class="gmail_default"> &END XC_FUNCTIONAL</div><div class="gmail_default"> &VDW_POTENTIAL</div><div class="gmail_default"> POTENTIAL_TYPE PAIR_POTENTIAL</div><div class="gmail_default"> &PAIR_POTENTIAL</div><div class="gmail_default"> TYPE DFTD3</div><div class="gmail_default"> PARAMETER_FILE_NAME dftd3.dat</div><div class="gmail_default"> REFERENCE_FUNCTIONAL PBE</div><div class="gmail_default"> &END PAIR_POTENTIAL</div><div class="gmail_default"> &END VDW_POTENTIAL</div><div class="gmail_default"> &END XC</div><div class="gmail_default"> &POISSON</div><div class="gmail_default"> POISSON_SOLVER PERIODIC</div><div class="gmail_default"> PERIODIC XYZ</div><div class="gmail_default"> &END POISSON</div><div class="gmail_default"> &END DFT</div><div class="gmail_default"> &SUBSYS</div><div><br></div></div><div class="gmail_default" style="font-size:small">Best regards,</div><div class="gmail_default" style="font-size:small">Pierre</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 29, 2024 at 3:48 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br> so there is some deeper problem that I cannot see without more information.<br> <br> There is another option of OT that isn't performing a Cholesky decomposition.<br> &OT<br> ALGORITHM IRAC<br> <br> It might just delay the problem, but it is worth a try.<br> If this fails you need to send a test example.<br> <br> regards<br> JH<br> <br> ________________________________________<br> From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Pierre-André Cazade <<a href="mailto:pierre.andre.cazade@gmail.com" target="_blank">pierre.andre.cazade@gmail.com</a>><br> Sent: Wednesday, May 29, 2024 4:22 PM<br> To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><br> Subject: Re: [CP2K:20252] OT convergence failure<br> <br> Hi Jürg,<br> <br> I tried with EPS_DEFAULT=1.e-12 but it still failed and I got the same error message.<br> <br> Regards,<br> Pierre<br> <br> On Wed, May 29, 2024 at 10:58 AM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a><mailto:<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>>> wrote:<br> Hi<br> could be a problem of numerical accuracy. Try to reduce EPS_DEFAULT.<br> regards<br> JH<br> <br> ________________________________________<br> From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>>> on behalf of <a href="mailto:pierre.an...@gmail.com" target="_blank">pierre.an...@gmail.com</a><mailto:<a href="mailto:pierre.an...@gmail.com" target="_blank">pierre.an...@gmail.com</a>> <<a href="mailto:pierre.andre.cazade@gmail.com" target="_blank">pierre.andre.cazade@gmail.com</a><mailto:<a href="mailto:pierre.andre.cazade@gmail.com" target="_blank">pierre.andre.cazade@gmail.com</a>>><br> Sent: Wednesday, May 29, 2024 11:52 AM<br> To: cp2k<br> Subject: [CP2K:20250] OT convergence failure<br> <br> Dear CP2K users,<br> <br> Regularly, when straining crystal structures, I get convergence failure of the Orbital Transformation procedure.<br> <br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ Cholesky decomposition failed. Matrix ill conditioned ? *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ cp_dbcsr_cholesky.F:120 *<br> *******************************************************************************<br> <br> <br> ===== Routine Calling Stack =====<br> <br> 15 cp_dbcsr_cholesky_decompose<br> 14 qs_ot_get_derivative<br> 13 ot_mini<br> 12 ot_scf_mini<br> 11 qs_scf_loop_do_ot<br> 10 qs_scf_new_mos<br> 9 scf_env_do_scf_inner_loop<br> 8 scf_env_do_scf<br> 7 qs_energies<br> 6 qs_forces<br> 5 cp_eval_at<br> 4 cp_opt_gopt_step<br> 3 geoopt_lbfgs<br> 2 cp_geo_opt<br> 1 CP2K<br> <br> <br> What puzzles me is that this happens for very small longitudinal strain of the crystal (less than 1%), while larger strains on the same crystal converges perfectly fine.<br> <br> Any insights about this issue and to overcome it. It has been plaguing my calculations for w a while now and it is impeding my research.<br> <br> Best regards,<br> Pierre<br> <br> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%252Bunsubscribe@googlegroups.com" target="_blank">cp2k%2Bunsubscribe@googlegroups.com</a>><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%252Bunsubscribe@googlegroups.com" target="_blank">cp2k%2Bunsubscribe@googlegroups.com</a>>>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5b0a3083-7895-4273-80f1-f95a070526f8n%40googlegroups.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/5b0a3083-7895-4273-80f1-f95a070526f8n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/5b0a3083-7895-4273-80f1-f95a070526f8n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/5b0a3083-7895-4273-80f1-f95a070526f8n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>.<br> <br> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%252Bunsubscribe@googlegroups.com" target="_blank">cp2k%2Bunsubscribe@googlegroups.com</a>>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759BE41D919AA77AF3C64C59FF22%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759BE41D919AA77AF3C64C59FF22%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>.<br> <br> --<br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAFnf9gq5trNSnP6HQUMzqBsMcPyyOxpCv89_zoTVYw1yCnQVNQ%40mail.gmail.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAFnf9gq5trNSnP6HQUMzqBsMcPyyOxpCv89_zoTVYw1yCnQVNQ%40mail.gmail.com</a><<a href="https://groups.google.com/d/msgid/cp2k/CAFnf9gq5trNSnP6HQUMzqBsMcPyyOxpCv89_zoTVYw1yCnQVNQ%40mail.gmail.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAFnf9gq5trNSnP6HQUMzqBsMcPyyOxpCv89_zoTVYw1yCnQVNQ%40mail.gmail.com?utm_medium=email&utm_source=footer</a>>.<br> <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB07599C1DC6C06B7063436ACF9FF22%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB07599C1DC6C06B7063436ACF9FF22%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>.<br> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAFnf9gqxMrX9rsDKfXs9Wjc9HstCgr3Q0-4ohB_6EbjTWyDfUg%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAFnf9gqxMrX9rsDKfXs9Wjc9HstCgr3Q0-4ohB_6EbjTWyDfUg%40mail.gmail.com</a>.<br />